3-(3-chloro-5-fluorophenyl)-1-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea

• ChemBase ID: 547393
• Molecular Formular: C14H19ClFN3O2
• Molecular Mass: 315.7709632
• Monoisotopic Mass: 315.11498276
• SMILES: C(=O)(Nc1cc(cc(c1)F)Cl)NCC1CN(CCOC1)C
• Canonical SMILES: CN1CCOCC(C1)CNC(=O)Nc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C14H19ClFN3O2/c1-19-2-3-21-9-10(8-19)7-17-14(20)18-13-5-11(15)4-12(16)6-13/h4-6,10H,2-3,7-9H2,1H3,(H2,17,18,20)
• InChIKey: HHKVLBBCFIVHCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-5-fluorophenyl)-1-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea
• IUPAC Traditional name: 3-(3-chloro-5-fluorophenyl)-1-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea
• Synonyms: N-(3-chloro-5-fluorophenyl)-N'-[(4-methyl-1,4-oxazepan-6-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.766437
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8804995
• LogD (pH = 7.4): 0.89254546
• Log P: 1.7017633
• Molar Refractivity: 81.1666 cm^3
• Polarizability: 30.510227 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.97
• LOG S: -4.04
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3